LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
#ci-reax potential for CH systems with tabulated ZBL correction
atom_style      charge
units           real

read_data       CH4.dat
  orthogonal box = (0 0 0) to (20 20 20)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  315 atoms
  reading velocities ...
  315 velocities

pair_style      hybrid/overlay reax/c control checkqeq no table linear 11000
pair_coeff      * * reax/c ffield.ci-reax.CH C H
Reading potential file ffield.ci-reax.CH with DATE: 2017-11-20
pair_coeff      1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF
WARNING: 2 of 10000 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (../pair_table.cpp:481)
pair_coeff      1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF
WARNING: 2 of 11000 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (../pair_table.cpp:481)
pair_coeff      2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF
WARNING: 2 of 6000 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (../pair_table.cpp:481)

timestep        0.25
fix             1 all nve
fix             2 all temp/berendsen 500.0 500.0 100.0

#dump           1 all atom 30 dump.ci-reax.lammpstrj

run             3000
WARNING: Total cutoff < 2*bond cutoff. May need to use an increased neighbor list skin. (../pair_reaxc.cpp:392)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.5
  ghost atom cutoff = 9.5
  binsize = 4.75, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 24.48 | 25.61 | 27.27 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0    508.42043   -28736.654            0   -28260.785    1678.3276 
    3000    480.41333   -28707.835            0   -28258.181   -3150.0762 
Loop time of 24.7034 on 4 procs for 3000 steps with 315 atoms

Performance: 2.623 ns/day, 9.149 hours/ns, 121.441 timesteps/s
95.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.945     | 21.367     | 24.046     |  39.3 | 86.49
Neigh   | 0.1456     | 0.15254    | 0.16101    |   1.6 |  0.62
Comm    | 0.39168    | 3.0859     | 5.5185     | 103.9 | 12.49
Output  | 3.5763e-05 | 4.065e-05  | 5.2452e-05 |   0.0 |  0.00
Modify  | 0.05831    | 0.068811   | 0.077666   |   2.9 |  0.28
Other   |            | 0.0292     |            |       |  0.12

Nlocal:    78.75 ave 96 max 65 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost:    1233 ave 1348 max 1116 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs:    9467.25 ave 12150 max 7160 min
Histogram: 1 1 0 0 0 0 0 1 0 1

Total # of neighbors = 37869
Ave neighs/atom = 120.219
Neighbor list builds = 37
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:24
